N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide

C21H24F3N7O4S — CID 146618531

IUPACN-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
SMILESNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1cnn2c1OCC(CNC(=O)C(F)(F)F)C2
InChIInChI=1S/C21H24F3N7O4S/c22-21(23,24)19(32)26-7-11-9-31-18(35-10-11)16(8-27-31)36(25,34)30-20(33)29-17-12-3-1-5-14(12)28-15-6-2-4-13(15)17/h8,11H,1-7,9-10H2,(H,26,32)(H3,25,28,29,30,33,34)
InChIKeySFHKLXDVWUKSFA-UHFFFAOYSA-N
MW527.53 g/mol
LogP1.88
Rot. Bonds4

About N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide

N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 146618531) has the molecular formula C21H24F3N7O4S and a molecular weight of 527.53 g/mol. Its IUPAC name is N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID146618531
Molecular FormulaC21H24F3N7O4S
Molecular Weight527.53 g/mol
Exact Mass527.16
IUPAC NameN-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
SMILESNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1cnn2c1OCC(CNC(=O)C(F)(F)F)C2
InChIInChI=1S/C21H24F3N7O4S/c22-21(23,24)19(32)26-7-11-9-31-18(35-10-11)16(8-27-31)36(25,34)30-20(33)29-17-12-3-1-5-14(12)28-15-6-2-4-13(15)17/h8,11H,1-7,9-10H2,(H,26,32)(H3,25,28,29,30,33,34)
InChIKeySFHKLXDVWUKSFA-UHFFFAOYSA-N
XLogP1.88
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide (CID 146618531) is N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide is NS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1cnn2c1OCC(CNC(=O)C(F)(F)F)C2.
What is the InChIKey of N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is SFHKLXDVWUKSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O4S/c22-21(23,24)19(32)26-7-11-9-31-18(35-10-11)16(8-27-31)36(25,34)30-20(33)29-17-12-3-1-5-14(12)28-15-6-2-4-13(15)17/h8,11H,1-7,9-10H2,(H,26,32)(H3,25,28,29,30,33,34).
What are the key properties of N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 527.53 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[S-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-ylcarbamoyl)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 146618531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).